5-methyl-2-[1-(2-methyl-3-nitroanilino)ethyl]phenol

C16H18N2O3 — CID 43719554

IUPAC5-methyl-2-[1-(2-methyl-3-nitroanilino)ethyl]phenol
SMILESCc1ccc(C(C)Nc2cccc([N+](=O)[O-])c2C)c(O)c1
InChIInChI=1S/C16H18N2O3/c1-10-7-8-13(16(19)9-10)12(3)17-14-5-4-6-15(11(14)2)18(20)21/h4-9,12,17,19H,1-3H3
InChIKeyZPNDHIUBLYMEQR-UHFFFAOYSA-N
MW286.33 g/mol
LogP4.09
Rot. Bonds4

About 5-methyl-2-[1-(2-methyl-3-nitroanilino)ethyl]phenol

5-methyl-2-[1-(2-methyl-3-nitroanilino)ethyl]phenol (PubChem CID 43719554) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 5-methyl-2-[1-(2-methyl-3-nitroanilino)ethyl]phenol.

Molecular Properties

Compound Name5-methyl-2-[1-(2-methyl-3-nitroanilino)ethyl]phenol
PubChem CID43719554
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name5-methyl-2-[1-(2-methyl-3-nitroanilino)ethyl]phenol
SMILESCc1ccc(C(C)Nc2cccc([N+](=O)[O-])c2C)c(O)c1
InChIInChI=1S/C16H18N2O3/c1-10-7-8-13(16(19)9-10)12(3)17-14-5-4-6-15(11(14)2)18(20)21/h4-9,12,17,19H,1-3H3
InChIKeyZPNDHIUBLYMEQR-UHFFFAOYSA-N
XLogP4.09
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1-(2-methyl-3-nitroanilino)ethyl]benzene-1,3-diol
CID 43719688
2-[1-(2-methyl-3-nitroanilino)ethyl]phenol
CID 43719701
2-[1-(2-chloro-5-nitroanilino)ethyl]-5-methylphenol
CID 43718767
N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline
CID 43719632
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-nitroaniline
CID 82963677
N-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline
CID 43719641
N-[1-(2-methoxy-4-methylphenyl)ethyl]-2-nitroaniline
CID 43785497
2-methyl-3-(2-methyl-3-nitroanilino)butan-1-ol
CID 113484873
5-methyl-2-[1-[(2-methyl-3-pyridinyl)amino]ethyl]phenol
CID 79042446
2-fluoro-5-methyl-N-[1-(2-nitrophenyl)ethyl]aniline
CID 43147672
2-[1-(5-chloro-2-nitroanilino)ethyl]-4-methylphenol
CID 43686129
(2R)-N-(2-methyl-3-nitrophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 100746908

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[1-(2-methyl-3-nitroanilino)ethyl]phenol?
The IUPAC name of 5-methyl-2-[1-(2-methyl-3-nitroanilino)ethyl]phenol (CID 43719554) is 5-methyl-2-[1-(2-methyl-3-nitroanilino)ethyl]phenol.
What is the SMILES notation for 5-methyl-2-[1-(2-methyl-3-nitroanilino)ethyl]phenol?
The canonical SMILES for 5-methyl-2-[1-(2-methyl-3-nitroanilino)ethyl]phenol is Cc1ccc(C(C)Nc2cccc([N+](=O)[O-])c2C)c(O)c1.
What is the InChIKey of 5-methyl-2-[1-(2-methyl-3-nitroanilino)ethyl]phenol?
The InChIKey is ZPNDHIUBLYMEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10-7-8-13(16(19)9-10)12(3)17-14-5-4-6-15(11(14)2)18(20)21/h4-9,12,17,19H,1-3H3.
What are the key properties of 5-methyl-2-[1-(2-methyl-3-nitroanilino)ethyl]phenol?
5-methyl-2-[1-(2-methyl-3-nitroanilino)ethyl]phenol has a molecular weight of 286.33 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[1-(2-methyl-3-nitroanilino)ethyl]phenol is sourced from PubChem (CID 43719554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).